[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C17H26N3O4+ — CID 8912875

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8912875) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 8912875
• Molecular Formula: C17H26N3O4+
• Molecular Weight: 336.41 g/mol
• Exact Mass: 336.19
• IUPAC Name: [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CC(C)NC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H25N3O4/c1-11(2)18-16(21)10-20(4)12(3)17(22)19-13-5-6-14-15(9-13)24-8-7-23-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,21)(H,19,22)/p+1/t12-/m1/s1
• InChIKey: GAWRBBDLFXCWFF-GFCCVEGCSA-O
• XLogP: -0.18
• TPSA: 81.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.41
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8912875) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is GAWRBBDLFXCWFF-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)18-16(21)10-20(4)12(3)17(22)19-13-5-6-14-15(9-13)24-8-7-23-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,21)(H,19,22)/p+1/t12-/m1/s1.

What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 336.41 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8912875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).